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2-Isopropylamino-5-methyl-3-nitropyridine - 98%, high purity , CAS No.954228-54-7
Basic Description
Synonyms
954228-54-7 | 2-ISOPROPYLAMINO-5-METHYL-3-NITROPYRIDINE | N-Isopropyl-5-methyl-3-nitropyridin-2-amine | 5-methyl-3-nitro-N-propan-2-ylpyridin-2-amine | DTXSID60647935 | MFCD09862694 | AKOS006311711 | SB53108 | BS-22920 | CS-0211448 | A859059 | 5-Methyl-3-nitro-N-(propan-2-yl)p
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic 1,3-dipolar compounds
Class
Allyl-type 1,3-dipolar organic compounds
Subclass
Organic nitro compounds
Intermediate Tree Nodes
C-nitro compounds
Direct Parent
Nitroaromatic compounds
Alternative Parents
Methylpyridines Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Amines
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Nitroaromatic compound - Aminopyridine - Methylpyridine - Pyridine - Imidolactam - Heteroaromatic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organoheterocyclic compound - Amine - Organic salt - Hydrocarbon derivative - Organic zwitterion - Organic oxide - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
5-methyl-3-nitro-N-propan-2-ylpyridin-2-amine
INCHI
InChI=1S/C9H13N3O2/c1-6(2)11-9-8(12(13)14)4-7(3)5-10-9/h4-6H,1-3H3,(H,10,11)
InChIKey
GKEAGKLNHIWCRC-UHFFFAOYSA-N
Smiles
CC1=CC(=C(N=C1)NC(C)C)[N+](=O)[O-]
Isomeric SMILES
CC1=CC(=C(N=C1)NC(C)C)[N+](=O)[O-]
Molecular Weight
195.2
Reaxy-Rn
51720936
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51720936&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
195.220 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
195.101 Da
Monoisotopic Mass
195.101 Da
Topological Polar Surface Area
70.700 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
203.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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